[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

C11H14O8 — CID 91349495

IUPAC[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCO[C@@H]1O[C@H]2[C@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C11H14O8/c1-4(12)16-8-6-7(18-10(8)14)9(17-5(2)13)11(15-3)19-6/h6-9,11H,1-3H3/t6-,7-,8-,9+,11+/m0/s1
InChIKeyVLGCEXZSQMHPDM-HTFKAIDBSA-N
MW274.23 g/mol
LogP-0.85
Rot. Bonds3

About [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (PubChem CID 91349495) has the molecular formula C11H14O8 and a molecular weight of 274.23 g/mol. Its IUPAC name is [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
PubChem CID91349495
Molecular FormulaC11H14O8
Molecular Weight274.23 g/mol
Exact Mass274.07
IUPAC Name[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCO[C@@H]1O[C@H]2[C@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C11H14O8/c1-4(12)16-8-6-7(18-10(8)14)9(17-5(2)13)11(15-3)19-6/h6-9,11H,1-3H3/t6-,7-,8-,9+,11+/m0/s1
InChIKeyVLGCEXZSQMHPDM-HTFKAIDBSA-N
XLogP-0.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate with MolForge

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Related Compounds

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alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
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2,3:5,6-Di-O-isopropylidene-L-gulonolactone
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alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
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(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 138980615
(6-Acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) acetate
CID 1980

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (CID 91349495) is [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is CO[C@@H]1O[C@H]2[C@H](OC(=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The InChIKey is VLGCEXZSQMHPDM-HTFKAIDBSA-N. The full InChI is InChI=1S/C11H14O8/c1-4(12)16-8-6-7(18-10(8)14)9(17-5(2)13)11(15-3)19-6/h6-9,11H,1-3H3/t6-,7-,8-,9+,11+/m0/s1.
What are the key properties of [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate has a molecular weight of 274.23 g/mol, XLogP of -0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 91349495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).